3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione

C24H20N2O6 — CID 25111917

IUPAC3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C(N)=C(c1c(C)cc3c(c1OC)C(=O)C(N)=CC3=O)C2=O
InChIInChI=1S/C24H20N2O6/c1-9-5-12-17(15(6-9)31-3)23(30)20(26)19(21(12)28)16-10(2)7-11-14(27)8-13(25)22(29)18(11)24(16)32-4/h5-8H,25-26H2,1-4H3
InChIKeyUOXVCQMAYCSSEC-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.29
Rot. Bonds3

About 3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione

3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione (PubChem CID 25111917) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is 3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione
PubChem CID25111917
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C(N)=C(c1c(C)cc3c(c1OC)C(=O)C(N)=CC3=O)C2=O
InChIInChI=1S/C24H20N2O6/c1-9-5-12-17(15(6-9)31-3)23(30)20(26)19(21(12)28)16-10(2)7-11-14(27)8-13(25)22(29)18(11)24(16)32-4/h5-8H,25-26H2,1-4H3
InChIKeyUOXVCQMAYCSSEC-UHFFFAOYSA-N
XLogP2.29
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxo-2-naphthyl)-6-methyl-1,4-dioxo-2-naphthyl]acetamide
CID 501494
Diospyrin, dimethyl ether
CID 10341035
2-Amino-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
CID 25112029
5-Ethoxy-6-(5-ethoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dione
CID 16202252
Ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate
CID 25111916
2-(Benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
CID 25111919
8-Ethoxy-7-(5-ethoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-(2-hydroxyethylamino)-6-methylnaphthalene-1,4-dione
CID 44428739
2-(2-Hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
CID 23635168
5-Methoxy-6-(8-methoxy-6-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dione
CID 162656564
5-Methoxy-7-(methoxymethyl)-2-(methylamino)naphthalene-1,4-dione
CID 44392342
3-(Benzylamino)-5-methoxy-2-methylnaphthalene-1,4-dione
CID 76333170
3-(3-Amino-1,4-dioxo-2-naphthyl)-2-chloro-5-methoxy-naphthalene-1,4-dione
CID 11234788

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione?
The IUPAC name of 3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione (CID 25111917) is 3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione.
What is the SMILES notation for 3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione?
The canonical SMILES for 3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione is COc1cc(C)cc2c1C(=O)C(N)=C(c1c(C)cc3c(c1OC)C(=O)C(N)=CC3=O)C2=O.
What is the InChIKey of 3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione?
The InChIKey is UOXVCQMAYCSSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-9-5-12-17(15(6-9)31-3)23(30)20(26)19(21(12)28)16-10(2)7-11-14(27)8-13(25)22(29)18(11)24(16)32-4/h5-8H,25-26H2,1-4H3.
What are the key properties of 3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione?
3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione has a molecular weight of 432.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione is sourced from PubChem (CID 25111917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).